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Theoretical and Computational Chemistry

Working Paper

Random Forest Machine Learning Models for Interpretable X-Ray Absorption Near-Edge Structure Spectrum-Property Relationships

Steven Torrisi, Matthew Carbone, Brian Rohr, Joseph H. Montoya, Yang Ha, Junko Yano, Santosh Suram, Linda Hung

Version 1 posted 20 February 2020

737

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Theoretical and Computational Chemistry

Working Paper

Generalized Single Excitation Configuration Interaction: An Investigation into the Impact of the Inclusion of Non-Orthogonality on the Calculation of Core-Excited States

Katherine J. Oosterbaan, Alec F. White, Diptarka Hait, Martin Head-Gordon

Version 1 posted 13 December 2019

445

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Materials Chemistry

Working Paper

Unsupervised Machine Learning for Unbiased Chemical Classification in X-ray Absorption Spectroscopy and X-ray Emission Spectroscopy

Samantha Tetef, Niranjan Govind, Gerald Seidler

Version 1 posted 21 June 2021

788

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Nanoscience

Working Paper

Site-Specific Electronic Properties of [Ag25(SR)18]- Nanoclusters by X-Ray Spectroscopy

Ziyi Chen, Andrew Walsh, xiao wei, Manzhou Zhu, Peng Zhang

Version 1 posted 16 November 2020

331

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Materials Science

Working Paper

Topochemical Fluorination of LaBaInO4 to LaBaInO3F2, their Optical Characterization and Photocatalytic Activities for Hydrogen Evolution

Shama Perween, Kerstin Wissel, Zsolt Dallos, Morten Weiss, Yuji Ikeda, Sami Vasala, Sabine Strobel, Peter Schuetzenduebe, Pascal M. Jeschenko, Ute Kolb, Roland Marschall, Blazej Grabowski, Pieter Glatzel

Version 2 posted 01 September 2023

480

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Energy

Working Paper

Nafion-Induced Reduction of Manganese and Its Impact on the Electrocatalytic Properties of a Highly Active MnFeNi Oxide for Bifunctional Oxygen Conversion

Dulce M. Morales, Javier Villalobos, Mariya A. Kazakova, Jie Xiao, Marcel Risch, Dulce Maria Morales Hernandez

Version 1 posted 31 May 2021

195

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Catalysis

Working Paper

Structural Evolution in Photodeposited Nickel (Oxy)hydroxide Oxygen Evolution Electrocatalysts

Martin Schoen, Nicholas Randell, Oliver Calderon, Santiago Jimenez Villegas, Zachary Thomson, Roman Chernikov, Simon Trudel

Version 1 posted 21 July 2020

392

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Materials Science

Working Paper

Controlled Experiments and Optimized Theory of Absorption Spectra of Li Metal and Salts

Subhayan Roychoudhury, Zengqing Zhuo, Ruimin Qiao, Liwen Wan, Yufeng Liang, Feng Pan, Yi-de Chuang, David Prendergast, Wanli Yang

Version 2 posted 18 June 2021

504

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Organometallic Chemistry

Working Paper

Direct metal-carbon bonding in symmetric bis(C-H) agostic Nickel(I) complexes

Weiying He, D. Dawson Beattie, Hao Zhou, Eric G. Bowes, Laurel L Schafer, Jennifer A Love, Pierre Kennepohl

Version 1 posted 29 June 2021

513

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Inorganic Chemistry

Working Paper

Reversible Modulation of the Electronic and Spatial Environment around Ni(0) Centers Bearing Multifunctional Carbene Ligands with Triarylaluminum

Yoichi Hoshimoto, Yasuhiro Yamauchi, Yutaka Mondori, Yuta Uetake, Yasuo Takeichi, Takahiro Kawakita, Hidehiro Sakurai, Sensuke Ogoshi

Version 1 posted 18 May 2023

258

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Refine Search

44 results in x-ray absorption spectroscopy in Keywords: x-ray absorption spectroscopy

Random Forest Machine Learning Models for Interpretable X-Ray Absorption Near-Edge Structure Spectrum-Property Relationships

Generalized Single Excitation Configuration Interaction: An Investigation into the Impact of the Inclusion of Non-Orthogonality on the Calculation of Core-Excited States

Unsupervised Machine Learning for Unbiased Chemical Classification in X-ray Absorption Spectroscopy and X-ray Emission Spectroscopy

Site-Specific Electronic Properties of [Ag25(SR)18]- Nanoclusters by X-Ray Spectroscopy

Topochemical Fluorination of LaBaInO4 to LaBaInO3F2, their Optical Characterization and Photocatalytic Activities for Hydrogen Evolution

Nafion-Induced Reduction of Manganese and Its Impact on the Electrocatalytic Properties of a Highly Active MnFeNi Oxide for Bifunctional Oxygen Conversion

Structural Evolution in Photodeposited Nickel (Oxy)hydroxide Oxygen Evolution Electrocatalysts

Controlled Experiments and Optimized Theory of Absorption Spectra of Li Metal and Salts

Direct metal-carbon bonding in symmetric bis(C-H) agostic Nickel(I) complexes

Reversible Modulation of the Electronic and Spatial Environment around Ni(0) Centers Bearing Multifunctional Carbene Ligands with Triarylaluminum

44 results in Keywords: x-ray absorption spectroscopy